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- ChemComp-X7R: 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7R
NameName: 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide

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Chemical information

Composition
Formula: C25H29Cl2FN2O4S / Number of atoms: 64 / Formula weight: 543.478 / Formal charge: 0
Others

8f0q

Type: non-polymer / PDB classification: HETAIN / Three letter code: X7R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F0Q
History
Create componentNov 4, 2022
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1
CACTVS 3.385C[CH](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7CC(c1cc(cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)(=O)C)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7C[C@@H](c1cc(cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)(=O)C)F

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InChI

InChI 1.06InChI=1S/C25H29Cl2FN2O4S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-34-24-13-23(28)22(12-21(24)17-3-4-17)25(31)29-35(2,32)33/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31)/t15-/m0/s1

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InChIKey

InChI 1.06SXOAHIZWCZOILH-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide
OpenEye OEToolkits 2.0.74-[[1-[(1~{S})-1-[3,5-bis(chloranyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoranyl-~{N}-methylsulfonyl-benzamide

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PDB entries

Showing all 1 items

PDB-8f0q:
Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the acylsulfonamide inhibitor GDC-0310

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